4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline

C12H23N — CID 140985384

IUPAC4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCC1CCC2(C)CCNCC2C1C
InChIInChI=1S/C12H23N/c1-9-4-5-12(3)6-7-13-8-11(12)10(9)2/h9-11,13H,4-8H2,1-3H3
InChIKeyXGWWBAUCJZQYHA-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.67
Rot. Bonds

About 4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline

4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 140985384) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID140985384
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCC1CCC2(C)CCNCC2C1C
InChIInChI=1S/C12H23N/c1-9-4-5-12(3)6-7-13-8-11(12)10(9)2/h9-11,13H,4-8H2,1-3H3
InChIKeyXGWWBAUCJZQYHA-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 140985384) is 4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline is CC1CCC2(C)CCNCC2C1C.
What is the InChIKey of 4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is XGWWBAUCJZQYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-9-4-5-12(3)6-7-13-8-11(12)10(9)2/h9-11,13H,4-8H2,1-3H3.
What are the key properties of 4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline?
4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 181.32 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,7,8-trimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 140985384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).